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About the average bond ionicity in A I B III C 2 VI compounds
Author(s) -
Neumann H.
Publication year - 1983
Publication title -
crystal research and technology
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.377
H-Index - 64
eISSN - 1521-4079
pISSN - 0232-1300
DOI - 10.1002/crat.2170181115
Subject(s) - antisymmetric relation , chemistry , chalcopyrite , bond length , crystallography , wavelength , chemical bond , valence (chemistry) , tetrahedron , valence band , band gap , coordination number , atomic physics , computational chemistry , condensed matter physics , ion , physics , copper , crystal structure , optics , mathematical physics , organic chemistry
Average ionicities of the A I B III C 2 VI compounds are derived from the long‐wavelength electronic susceptibility and from the antisymmetric gap and the total width of the valence band. It is found that the ionicities determined in this manner are slightly larger than the arithmetic and geometric means of the individual bond ionicities are always below the critical ionicity value for the transition from tetrahedral to octrahedral coordination which explains the stability of the chalcopyrite structure in these compounds.